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Figure 5
XASDAML workflow and ML results for Fe II(phen)3. (a) Experimental Fe K-edge XANES of Fe II(phen)3 recorded with the laser off (LS, green) and on (photo-induced HS, black), together with the static HS analog Fe II(2-CH3-phen)3 (yellow). Overlaid in blue are the FDMNES spectra generated from geometries in which every Fe–N bond was randomly perturbed by ±0.20 Å; the red line is their mean. (b) Distribution of the average Fe–N bond length obtained for the perturbed structures. (c) Principal-component projection (PC1 versus PC2) of all calculated spectra, color-coded by the corresponding average Fe–N bond length; each point represents one structure. (d) Parity plot of the ML model applied to the test set (20% of the data). The dashed line denotes y = x; the model attains R2 = 0.944 and MAE = 0.0085 Å.

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 32| Part 5| September 2025| Pages 1244-1256
https://doi.org/10.1107/S1600577525005351
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